GENERAL INFO

Title: 000221337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14Cl2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1422.06785998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1879 0.7810 -1.1404 4.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7599 -105.5432 -99.1618 -0.7641 -1.5423 1.1527

JOB |

Energies

Energy Value Units
SCF Done: -1422.06788587 Eh
Zero-point correction 0.222115 Eh
Thermal correction to Energy 0.237565 Eh
Thermal correction to Enthalpy 0.238509 Eh
Thermal correction to Gibbs Free Energy 0.177718 Eh
Sum of electronic and zero-point Energies -1421.845771 Eh
Sum of electronic and thermal Energies -1421.830321 Eh
Sum of electronic and thermal Enthalpies -1421.829377 Eh
Sum of electronic and thermal Free Energies -1421.890167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1604 -1.1432 0.9122 4.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1613 -105.7457 -98.8948 -0.2056 2.2483 -0.0174

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